1-[2-(piperidin-2-yl)ethyl]pyrrolidin-3-ol dihydrochloride

• ChemBase ID: 48068
• Molecular Formular: C11H24Cl2N2O
• Molecular Mass: 271.22706
• Monoisotopic Mass: 270.12656876
• SMILES: N1(CCC2NCCCC2)CC(CC1)O.Cl.Cl
• Canonical SMILES: OC1CCN(C1)CCC1CCCCN1.Cl.Cl
• InChI: InChI=1S/C11H22N2O.2ClH/c14-11-5-8-13(9-11)7-4-10-3-1-2-6-12-10;;/h10-12,14H,1-9H2;2*1H
• InChIKey: SVXJCWAYBIUJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-2-yl)ethyl]pyrrolidin-3-ol dihydrochloride
• IUPAC Traditional name: 1-[2-(piperidin-2-yl)ethyl]pyrrolidin-3-ol dihydrochloride
• Synonyms: 1-[2-(2-Piperidinyl)ethyl]-3-pyrrolidinol dihydrochloride

Database IDs

• MDL Number: MFCD13561610
• PubChem SID: 162052831
• PubChem CID: 56831628

CALCULATED PROPERTIES

• Acid pKa: 14.847442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.568434
• LogD (pH = 7.4): -3.4708378
• Log P: 0.053958844
• Molar Refractivity: 58.249 cm^3
• Polarizability: 23.206133 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false